REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kru_1_B DATA FIRST_RESID 2 DATA SEQUENCE NMPMTERIRA GKLFTDMCEG LPEKRLRGKT LMYEFNHSHP SEVEKRESLI DATA SEQUENCE KEMFATVGEN AWVEPPVYFS YGSNIHIGRN FYANFNLTIV DDYTVTIGDN DATA SEQUENCE VLIAPNVTLS VTGHPVHHEL RKNGEMYSFP ITIGNNVWIG SHVVINPGVT DATA SEQUENCE IGDNSVIGAG SIVTKDIPPN VVAAGVPCRV IREINDRDKH YYFKDYKVES DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.518 175.510 0.013 0.000 1.280 2 N CA 0.000 53.062 53.050 0.020 0.000 0.885 2 N CB 0.000 38.499 38.487 0.020 0.000 1.341 3 M N -0.633 118.974 119.600 0.011 0.000 3.198 3 M HA 0.378 4.857 4.480 -0.001 0.000 0.273 3 M C -3.002 173.298 176.300 -0.000 0.000 0.983 3 M CA -0.949 54.352 55.300 0.002 0.000 0.801 3 M CB 1.017 33.616 32.600 -0.002 0.000 1.603 3 M HN -0.276 nan 8.290 nan 0.000 0.559 4 P HA 0.080 nan 4.420 nan 0.000 0.266 4 P C 0.390 177.674 177.300 -0.027 0.000 1.195 4 P CA -0.156 62.934 63.100 -0.015 0.000 0.768 4 P CB 0.326 32.012 31.700 -0.023 0.000 0.838 5 M N 2.103 121.691 119.600 -0.019 0.000 2.086 5 M HA -0.108 4.371 4.480 -0.001 0.000 0.261 5 M C 2.055 178.260 176.300 -0.159 0.000 1.067 5 M CA 2.581 57.862 55.300 -0.031 0.000 1.116 5 M CB -2.184 30.431 32.600 0.025 0.000 1.348 5 M HN 0.525 nan 8.290 nan 0.000 0.407 6 T N -2.468 111.992 114.554 -0.156 0.000 3.007 6 T HA -0.120 4.230 4.350 -0.001 0.000 0.270 6 T C 1.655 176.226 174.700 -0.215 0.000 1.107 6 T CA 1.407 63.372 62.100 -0.226 0.000 1.118 6 T CB -0.225 68.555 68.868 -0.146 0.000 0.889 6 T HN 0.451 nan 8.240 nan 0.000 0.506 7 E N 0.612 120.724 120.200 -0.146 0.000 2.216 7 E HA -0.013 4.336 4.350 -0.001 0.000 0.192 7 E C 2.526 179.040 176.600 -0.143 0.000 0.988 7 E CA 0.453 56.782 56.400 -0.117 0.000 0.834 7 E CB 0.119 29.779 29.700 -0.067 0.000 0.772 7 E HN 0.598 nan 8.360 nan 0.000 0.479 8 R N -0.009 120.395 120.500 -0.158 0.000 2.100 8 R HA 0.025 4.365 4.340 -0.001 0.000 0.220 8 R C 2.353 178.488 176.300 -0.275 0.000 1.091 8 R CA 0.713 56.730 56.100 -0.138 0.000 0.986 8 R CB -0.249 30.033 30.300 -0.031 0.000 0.888 8 R HN 0.180 nan 8.270 nan 0.000 0.444 9 I N 1.125 121.384 120.570 -0.518 0.000 2.163 9 I HA -0.290 3.879 4.170 -0.001 0.000 0.243 9 I C 2.365 177.992 176.117 -0.817 0.000 1.085 9 I CA 1.488 62.286 61.300 -0.836 0.000 1.347 9 I CB -0.219 37.153 38.000 -1.046 0.000 1.044 9 I HN 0.056 nan 8.210 nan 0.000 0.408 10 R N 0.531 120.673 120.500 -0.596 0.000 2.120 10 R HA -0.084 4.256 4.340 -0.001 0.000 0.234 10 R C 2.060 178.240 176.300 -0.200 0.000 1.123 10 R CA 1.452 57.319 56.100 -0.387 0.000 0.975 10 R CB -0.327 29.886 30.300 -0.145 0.000 0.866 10 R HN 0.408 nan 8.270 nan 0.000 0.446 11 A N -1.034 121.680 122.820 -0.177 0.000 2.267 11 A HA 0.336 4.655 4.320 -0.001 0.000 0.213 11 A C 1.164 178.718 177.584 -0.051 0.000 1.192 11 A CA 0.505 52.502 52.037 -0.067 0.000 0.851 11 A CB 0.112 19.088 19.000 -0.040 0.000 0.881 11 A HN 0.346 nan 8.150 nan 0.000 0.494 12 G N -0.288 108.391 108.800 -0.201 0.000 2.171 12 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.238 12 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.238 12 G C -0.025 174.835 174.900 -0.068 0.000 1.039 12 G CA 0.462 45.385 45.100 -0.295 0.000 0.759 12 G HN 0.559 nan 8.290 nan 0.000 0.501 13 K N -0.643 119.739 120.400 -0.030 0.000 2.123 13 K HA 0.711 5.030 4.320 -0.001 0.000 0.248 13 K C 1.057 177.749 176.600 0.153 0.000 0.969 13 K CA -0.956 55.365 56.287 0.056 0.000 0.882 13 K CB 1.259 33.781 32.500 0.037 0.000 1.080 13 K HN 0.162 nan 8.250 nan 0.000 0.441 14 L N 3.009 124.319 121.223 0.145 0.000 2.483 14 L HA 0.186 4.525 4.340 -0.001 0.000 0.276 14 L C -0.066 176.925 176.870 0.202 0.000 1.213 14 L CA 0.352 55.278 54.840 0.144 0.000 0.843 14 L CB -0.216 41.892 42.059 0.083 0.000 1.107 14 L HN 0.613 nan 8.230 nan 0.000 0.487 15 F N -0.631 119.328 119.950 0.014 0.000 2.877 15 F HA 0.755 5.281 4.527 -0.002 0.000 0.319 15 F C -0.871 174.941 175.800 0.019 0.000 1.174 15 F CA -0.897 57.103 58.000 -0.001 0.000 0.903 15 F CB 1.585 40.564 39.000 -0.036 0.000 1.357 15 F HN 0.397 nan 8.300 nan 0.000 0.472 16 T N -1.514 113.119 114.554 0.132 0.000 2.903 16 T HA 0.486 4.835 4.350 -0.001 0.000 0.299 16 T C -1.354 173.535 174.700 0.316 0.000 1.093 16 T CA -0.404 61.724 62.100 0.046 0.000 1.002 16 T CB 1.879 70.764 68.868 0.029 0.000 1.127 16 T HN 0.835 nan 8.240 nan 0.000 0.488 17 D N 1.230 121.781 120.400 0.252 0.000 2.772 17 D HA 0.165 4.804 4.640 -0.001 0.000 0.272 17 D C 0.269 176.668 176.300 0.166 0.000 1.314 17 D CA -0.620 53.548 54.000 0.280 0.000 0.835 17 D CB 0.125 41.161 40.800 0.394 0.000 1.080 17 D HN 0.296 nan 8.370 nan 0.000 0.482 18 M N 1.258 120.926 119.600 0.113 0.000 3.029 18 M HA 0.262 4.742 4.480 -0.001 0.000 0.267 18 M C -0.230 176.109 176.300 0.065 0.000 1.270 18 M CA -0.435 54.910 55.300 0.074 0.000 1.101 18 M CB -0.903 31.726 32.600 0.048 0.000 1.266 18 M HN 0.435 nan 8.290 nan 0.000 0.503 19 C N -3.271 116.075 119.300 0.078 0.000 3.233 19 C HA 0.414 4.873 4.460 -0.001 0.000 0.358 19 C C 0.193 175.218 174.990 0.058 0.000 1.461 19 C CA -0.995 58.058 59.018 0.058 0.000 1.180 19 C CB 1.162 28.931 27.740 0.049 0.000 1.604 19 C HN 0.711 nan 8.230 nan 0.000 0.437 20 E N 0.105 120.329 120.200 0.040 0.000 2.660 20 E HA -0.165 4.184 4.350 -0.001 0.000 0.260 20 E C 1.159 177.783 176.600 0.039 0.000 1.122 20 E CA 1.293 57.710 56.400 0.030 0.000 0.755 20 E CB -2.030 27.681 29.700 0.018 0.000 1.345 20 E HN 2.555 nan 8.360 nan 0.000 0.421 21 G N -0.296 108.533 108.800 0.048 0.000 2.168 21 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.263 21 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.263 21 G C 0.814 175.771 174.900 0.095 0.000 0.977 21 G CA 0.610 45.745 45.100 0.058 0.000 0.659 21 G HN 0.351 nan 8.290 nan 0.000 0.533 22 L N 0.152 121.449 121.223 0.122 0.000 2.056 22 L HA -0.025 4.314 4.340 -0.001 0.000 0.207 22 L C 0.295 177.287 176.870 0.203 0.000 1.078 22 L CA 1.854 56.834 54.840 0.234 0.000 0.749 22 L CB -1.072 41.136 42.059 0.249 0.000 0.901 22 L HN 0.185 nan 8.230 nan 0.000 0.433 23 P HA -0.172 nan 4.420 nan 0.000 0.221 23 P C 1.047 178.363 177.300 0.027 0.000 1.145 23 P CA 1.155 64.282 63.100 0.045 0.000 0.795 23 P CB -0.021 31.701 31.700 0.037 0.000 0.775 24 E N -0.361 119.870 120.200 0.053 0.000 2.276 24 E HA -0.028 4.322 4.350 -0.001 0.000 0.193 24 E C 1.750 178.388 176.600 0.064 0.000 0.983 24 E CA 0.496 56.921 56.400 0.042 0.000 0.861 24 E CB -0.487 29.236 29.700 0.039 0.000 0.817 24 E HN 0.209 nan 8.360 nan 0.000 0.485 25 K N 1.182 121.655 120.400 0.120 0.000 2.148 25 K HA -0.022 4.297 4.320 -0.001 0.000 0.204 25 K C 2.298 178.994 176.600 0.160 0.000 1.050 25 K CA 0.874 57.273 56.287 0.187 0.000 0.942 25 K CB 0.142 32.834 32.500 0.321 0.000 0.724 25 K HN -0.016 nan 8.250 nan 0.000 0.446 26 R N -0.134 120.368 120.500 0.004 0.000 2.093 26 R HA -0.065 4.274 4.340 -0.001 0.000 0.224 26 R C 2.239 178.507 176.300 -0.053 0.000 1.101 26 R CA 0.767 56.758 56.100 -0.181 0.000 0.979 26 R CB -0.286 29.772 30.300 -0.403 0.000 0.877 26 R HN 0.118 nan 8.270 nan 0.000 0.441 27 L N 1.301 122.508 121.223 -0.027 0.000 2.046 27 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 27 L C 2.385 179.262 176.870 0.013 0.000 1.077 27 L CA 1.696 56.527 54.840 -0.015 0.000 0.747 27 L CB -0.347 41.704 42.059 -0.014 0.000 0.896 27 L HN -0.032 nan 8.230 nan 0.000 0.432 28 R N -0.887 119.634 120.500 0.035 0.000 2.105 28 R HA -0.134 4.205 4.340 -0.001 0.000 0.239 28 R C 2.125 178.470 176.300 0.075 0.000 1.135 28 R CA 1.365 57.495 56.100 0.049 0.000 0.967 28 R CB -0.648 29.685 30.300 0.056 0.000 0.861 28 R HN 0.580 nan 8.270 nan 0.000 0.442 29 G N 0.535 109.399 108.800 0.107 0.000 2.394 29 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.214 29 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.214 29 G C 1.092 176.100 174.900 0.179 0.000 1.176 29 G CA 0.344 45.566 45.100 0.203 0.000 0.786 29 G HN 0.216 nan 8.290 nan 0.000 0.533 30 K N 0.366 120.802 120.400 0.060 0.000 2.362 30 K HA -0.017 4.302 4.320 -0.001 0.000 0.200 30 K C 2.451 179.079 176.600 0.046 0.000 1.046 30 K CA 1.087 57.370 56.287 -0.007 0.000 0.952 30 K CB -0.185 32.296 32.500 -0.032 0.000 0.753 30 K HN 0.219 nan 8.250 nan 0.000 0.466 31 T N 1.543 116.130 114.554 0.055 0.000 2.896 31 T HA -0.028 4.321 4.350 -0.001 0.000 0.263 31 T C 1.650 176.427 174.700 0.128 0.000 1.050 31 T CA 0.585 62.726 62.100 0.068 0.000 1.140 31 T CB 0.051 68.938 68.868 0.031 0.000 0.877 31 T HN -0.023 nan 8.240 nan 0.000 0.457 32 L N 1.066 122.356 121.223 0.112 0.000 2.240 32 L HA 0.249 4.588 4.340 -0.001 0.000 0.211 32 L C 2.257 179.205 176.870 0.130 0.000 1.106 32 L CA 1.262 56.167 54.840 0.107 0.000 0.793 32 L CB -0.876 41.222 42.059 0.065 0.000 0.927 32 L HN 0.341 nan 8.230 nan 0.000 0.446 33 M N -1.935 117.732 119.600 0.112 0.000 2.156 33 M HA -0.250 4.230 4.480 -0.001 0.000 0.264 33 M C 2.389 178.761 176.300 0.121 0.000 1.067 33 M CA 1.721 57.038 55.300 0.027 0.000 1.131 33 M CB -0.437 31.953 32.600 -0.349 0.000 1.368 33 M HN 0.225 nan 8.290 nan 0.000 0.416 34 Y N 1.325 121.652 120.300 0.045 0.000 2.333 34 Y HA -0.140 4.409 4.550 -0.001 0.000 0.290 34 Y C 1.802 177.810 175.900 0.179 0.000 1.144 34 Y CA 1.954 60.134 58.100 0.134 0.000 1.228 34 Y CB -0.129 38.373 38.460 0.069 0.000 0.985 34 Y HN 0.412 nan 8.280 nan 0.000 0.542 35 E N -0.902 119.410 120.200 0.187 0.000 2.158 35 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 35 E C 1.619 178.256 176.600 0.061 0.000 0.982 35 E CA 0.791 57.245 56.400 0.091 0.000 0.823 35 E CB -0.238 29.550 29.700 0.147 0.000 0.766 35 E HN 0.555 nan 8.360 nan 0.000 0.468 36 F N 1.806 121.718 119.950 -0.063 0.000 2.293 36 F HA 0.015 4.541 4.527 -0.002 0.000 0.297 36 F C 1.577 177.284 175.800 -0.155 0.000 1.089 36 F CA 1.127 59.063 58.000 -0.106 0.000 1.377 36 F CB 0.039 38.967 39.000 -0.120 0.000 1.051 36 F HN -0.097 nan 8.300 nan 0.000 0.511 37 N N -1.509 117.129 118.700 -0.104 0.000 2.409 37 N HA -0.116 4.623 4.740 -0.001 0.000 0.179 37 N C 1.035 176.283 175.510 -0.436 0.000 1.032 37 N CA 0.587 53.463 53.050 -0.291 0.000 0.898 37 N CB -0.116 38.219 38.487 -0.253 0.000 0.971 37 N HN 0.373 nan 8.380 nan 0.000 0.441 38 H N -0.177 118.690 119.070 -0.339 0.000 2.586 38 H HA 0.117 4.672 4.556 -0.001 0.000 0.273 38 H C 0.511 175.704 175.328 -0.226 0.000 0.997 38 H CA -0.029 55.830 56.048 -0.316 0.000 1.177 38 H CB 0.417 29.891 29.762 -0.480 0.000 1.471 38 H HN 0.140 nan 8.280 nan 0.000 0.538 39 S N 1.024 116.632 115.700 -0.153 0.000 2.562 39 S HA -0.057 4.412 4.470 -0.001 0.000 0.281 39 S C 0.200 174.741 174.600 -0.099 0.000 1.333 39 S CA -0.568 57.564 58.200 -0.113 0.000 1.052 39 S CB 1.063 64.158 63.200 -0.175 0.000 0.884 39 S HN 0.338 nan 8.310 nan 0.000 0.506 40 H N 4.388 123.406 119.070 -0.088 0.000 2.848 40 H HA 0.127 4.683 4.556 -0.001 0.000 0.341 40 H C -1.430 173.863 175.328 -0.059 0.000 1.060 40 H CA -1.311 54.701 56.048 -0.060 0.000 1.444 40 H CB 1.089 30.834 29.762 -0.029 0.000 1.446 40 H HN 0.506 nan 8.280 nan 0.000 0.583 41 P HA -0.189 nan 4.420 nan 0.000 0.218 41 P C 1.298 178.680 177.300 0.137 0.000 1.146 41 P CA 1.684 64.764 63.100 -0.033 0.000 0.813 41 P CB 0.140 31.783 31.700 -0.096 0.000 0.778 42 S N -0.738 115.151 115.700 0.314 0.000 2.470 42 S HA -0.042 4.427 4.470 -0.001 0.000 0.225 42 S C 1.153 175.837 174.600 0.141 0.000 1.006 42 S CA 0.133 58.461 58.200 0.212 0.000 0.934 42 S CB -0.973 62.338 63.200 0.186 0.000 0.778 42 S HN 0.203 nan 8.310 nan 0.000 0.517 43 E N 1.969 122.251 120.200 0.138 0.000 2.778 43 E HA 0.114 4.463 4.350 -0.001 0.000 0.318 43 E C 0.649 177.307 176.600 0.097 0.000 1.309 43 E CA -0.243 56.208 56.400 0.085 0.000 1.419 43 E CB -0.094 29.643 29.700 0.062 0.000 1.150 43 E HN 0.329 nan 8.360 nan 0.000 0.492 44 V N 1.410 121.402 119.914 0.130 0.000 2.407 44 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 44 V C 1.747 177.945 176.094 0.174 0.000 1.055 44 V CA 1.905 64.321 62.300 0.194 0.000 1.049 44 V CB -0.304 31.622 31.823 0.172 0.000 0.662 44 V HN 0.402 nan 8.190 nan 0.000 0.455 45 E N 0.637 120.907 120.200 0.116 0.000 2.028 45 E HA -0.183 4.166 4.350 -0.001 0.000 0.190 45 E C 2.120 178.778 176.600 0.097 0.000 0.984 45 E CA 1.140 57.600 56.400 0.100 0.000 0.800 45 E CB -0.450 29.291 29.700 0.068 0.000 0.758 45 E HN 0.519 nan 8.360 nan 0.000 0.448 46 K N 0.887 121.336 120.400 0.081 0.000 2.059 46 K HA -0.203 4.116 4.320 -0.001 0.000 0.212 46 K C 2.261 178.927 176.600 0.109 0.000 1.050 46 K CA 1.579 57.912 56.287 0.076 0.000 0.927 46 K CB -0.007 32.528 32.500 0.058 0.000 0.714 46 K HN -0.028 nan 8.250 nan 0.000 0.447 47 R N 0.383 120.957 120.500 0.124 0.000 2.070 47 R HA -0.117 4.223 4.340 -0.001 0.000 0.233 47 R C 2.282 178.717 176.300 0.226 0.000 1.137 47 R CA 1.839 58.061 56.100 0.203 0.000 0.945 47 R CB -0.206 30.146 30.300 0.088 0.000 0.845 47 R HN 0.351 nan 8.270 nan 0.000 0.430 48 E N 0.095 120.413 120.200 0.196 0.000 2.160 48 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 48 E C 1.985 178.647 176.600 0.102 0.000 0.991 48 E CA 1.681 58.187 56.400 0.177 0.000 0.810 48 E CB -0.007 29.805 29.700 0.187 0.000 0.742 48 E HN 0.326 nan 8.360 nan 0.000 0.466 49 S N 0.192 115.942 115.700 0.084 0.000 2.439 49 S HA 0.017 4.486 4.470 -0.001 0.000 0.224 49 S C 2.024 176.628 174.600 0.006 0.000 1.029 49 S CA 0.008 58.233 58.200 0.043 0.000 0.946 49 S CB -0.161 63.066 63.200 0.045 0.000 0.797 49 S HN 0.158 nan 8.310 nan 0.000 0.504 50 L N 1.238 122.477 121.223 0.028 0.000 2.083 50 L HA 0.052 4.391 4.340 -0.001 0.000 0.209 50 L C 2.561 179.305 176.870 -0.209 0.000 1.083 50 L CA 1.594 56.422 54.840 -0.021 0.000 0.752 50 L CB -0.460 41.676 42.059 0.129 0.000 0.899 50 L HN 0.519 nan 8.230 nan 0.000 0.433 51 I N -1.785 118.631 120.570 -0.258 0.000 2.830 51 I HA -0.212 3.957 4.170 -0.001 0.000 0.263 51 I C 2.174 178.113 176.117 -0.295 0.000 1.230 51 I CA 1.248 62.267 61.300 -0.467 0.000 1.480 51 I CB -0.050 37.740 38.000 -0.351 0.000 1.095 51 I HN 0.043 nan 8.210 nan 0.000 0.455 52 K N 0.827 121.142 120.400 -0.142 0.000 2.186 52 K HA -0.010 4.309 4.320 -0.001 0.000 0.202 52 K C 2.037 178.574 176.600 -0.105 0.000 1.052 52 K CA 1.063 57.305 56.287 -0.074 0.000 0.965 52 K CB 0.038 32.525 32.500 -0.021 0.000 0.746 52 K HN 0.417 nan 8.250 nan 0.000 0.457 53 E N -0.129 119.992 120.200 -0.133 0.000 2.122 53 E HA -0.046 4.303 4.350 -0.001 0.000 0.190 53 E C 1.862 178.349 176.600 -0.189 0.000 0.977 53 E CA 0.685 57.015 56.400 -0.117 0.000 0.820 53 E CB 0.160 29.813 29.700 -0.077 0.000 0.770 53 E HN 0.229 nan 8.360 nan 0.000 0.462 54 M N -0.108 119.280 119.600 -0.353 0.000 2.086 54 M HA -0.092 4.387 4.480 -0.001 0.000 0.261 54 M C 0.372 176.321 176.300 -0.586 0.000 1.067 54 M CA 1.360 56.332 55.300 -0.547 0.000 1.116 54 M CB -0.106 31.921 32.600 -0.956 0.000 1.348 54 M HN -0.058 nan 8.290 nan 0.000 0.407 55 F N -1.396 118.358 119.950 -0.327 0.000 2.399 55 F HA 0.358 4.885 4.527 -0.001 0.000 0.328 55 F C 1.237 176.858 175.800 -0.299 0.000 1.084 55 F CA -0.997 56.775 58.000 -0.381 0.000 1.053 55 F CB 0.820 39.586 39.000 -0.391 0.000 1.209 55 F HN -0.028 nan 8.300 nan 0.000 0.502 56 A N 1.021 123.742 122.820 -0.165 0.000 1.969 56 A HA 0.054 4.373 4.320 -0.001 0.000 0.218 56 A C 0.656 178.177 177.584 -0.105 0.000 1.169 56 A CA 1.211 53.122 52.037 -0.210 0.000 0.635 56 A CB -0.346 18.379 19.000 -0.458 0.000 0.810 56 A HN 0.668 nan 8.150 nan 0.000 0.445 57 T N -0.651 113.831 114.554 -0.119 0.000 3.071 57 T HA 0.532 4.882 4.350 -0.001 0.000 0.311 57 T C -1.365 173.316 174.700 -0.031 0.000 1.042 57 T CA -0.332 61.772 62.100 0.006 0.000 1.028 57 T CB 1.846 70.814 68.868 0.166 0.000 1.068 57 T HN 0.077 nan 8.240 nan 0.000 0.451 58 V N 2.308 122.224 119.914 0.002 0.000 2.569 58 V HA 0.719 4.838 4.120 -0.001 0.000 0.301 58 V C 0.772 176.882 176.094 0.027 0.000 1.044 58 V CA -0.908 61.397 62.300 0.008 0.000 0.874 58 V CB 1.827 33.690 31.823 0.067 0.000 1.002 58 V HN 1.033 nan 8.190 nan 0.000 0.424 59 G N 2.943 111.758 108.800 0.025 0.000 2.634 59 G HA2 0.421 4.380 3.960 -0.001 0.000 0.255 59 G HA3 0.421 4.380 3.960 -0.001 0.000 0.255 59 G C 0.080 175.025 174.900 0.076 0.000 1.205 59 G CA -0.295 44.833 45.100 0.046 0.000 0.884 59 G HN 0.836 nan 8.290 nan 0.000 0.549 60 E N -0.128 120.114 120.200 0.071 0.000 2.404 60 E HA -0.026 4.324 4.350 -0.001 0.000 0.261 60 E C 0.107 176.772 176.600 0.109 0.000 1.074 60 E CA -0.240 56.209 56.400 0.082 0.000 0.917 60 E CB 0.383 30.120 29.700 0.061 0.000 0.965 60 E HN 0.572 nan 8.360 nan 0.000 0.433 61 N N -0.464 118.310 118.700 0.124 0.000 2.780 61 N HA -0.164 4.576 4.740 -0.001 0.000 0.248 61 N C -1.240 174.403 175.510 0.222 0.000 1.102 61 N CA 0.827 53.966 53.050 0.149 0.000 0.697 61 N CB -1.094 37.458 38.487 0.109 0.000 1.028 61 N HN 0.679 nan 8.380 nan 0.000 0.554 62 A N 0.410 123.387 122.820 0.262 0.000 2.310 62 A HA 0.591 4.911 4.320 -0.001 0.000 0.299 62 A C -0.438 177.404 177.584 0.430 0.000 1.147 62 A CA -0.342 51.910 52.037 0.358 0.000 0.818 62 A CB 0.877 20.076 19.000 0.332 0.000 1.096 62 A HN 0.400 nan 8.150 nan 0.000 0.495 63 W N 2.861 124.262 121.300 0.169 0.000 3.097 63 W HA 0.547 5.206 4.660 -0.002 0.000 0.335 63 W C -2.394 174.083 176.519 -0.070 0.000 1.114 63 W CA -0.473 56.927 57.345 0.091 0.000 1.231 63 W CB 2.009 31.547 29.460 0.131 0.000 1.388 63 W HN 0.490 nan 8.180 nan 0.000 0.485 64 V N 4.500 123.986 119.914 -0.712 0.000 2.447 64 V HA 0.067 4.186 4.120 -0.001 0.000 0.292 64 V C -0.297 175.377 176.094 -0.700 0.000 1.021 64 V CA -0.646 61.342 62.300 -0.519 0.000 0.850 64 V CB 1.543 33.312 31.823 -0.091 0.000 1.005 64 V HN 0.529 nan 8.190 nan 0.000 0.426 65 E N 7.543 127.356 120.200 -0.644 0.000 2.166 65 E HA 0.314 4.663 4.350 -0.001 0.000 0.279 65 E C -2.465 173.960 176.600 -0.291 0.000 1.095 65 E CA -1.688 54.406 56.400 -0.510 0.000 0.888 65 E CB 0.874 30.195 29.700 -0.632 0.000 1.041 65 E HN 0.396 nan 8.360 nan 0.000 0.414 66 P HA 0.072 nan 4.420 nan 0.000 0.268 66 P C -2.542 174.751 177.300 -0.012 0.000 1.208 66 P CA -0.990 62.023 63.100 -0.145 0.000 0.777 66 P CB 0.042 31.476 31.700 -0.445 0.000 0.875 67 P HA 0.219 nan 4.420 nan 0.000 0.284 67 P C -1.170 175.946 177.300 -0.306 0.000 1.258 67 P CA -0.275 62.680 63.100 -0.242 0.000 0.824 67 P CB 0.917 32.393 31.700 -0.373 0.000 1.038 68 V N 1.606 121.294 119.914 -0.377 0.000 2.769 68 V HA 0.517 4.636 4.120 -0.001 0.000 0.312 68 V C -0.804 174.969 176.094 -0.534 0.000 1.061 68 V CA -0.646 61.524 62.300 -0.218 0.000 0.931 68 V CB 1.432 33.322 31.823 0.112 0.000 1.010 68 V HN 0.461 nan 8.190 nan 0.000 0.433 69 Y N 3.414 123.743 120.300 0.048 0.000 2.421 69 Y HA 0.802 5.350 4.550 -0.002 0.000 0.339 69 Y C -0.412 175.499 175.900 0.018 0.000 0.996 69 Y CA -0.771 57.252 58.100 -0.128 0.000 1.046 69 Y CB 2.123 40.553 38.460 -0.050 0.000 1.226 69 Y HN 0.740 nan 8.280 nan 0.000 0.445 70 F N -2.221 117.865 119.950 0.226 0.000 2.745 70 F HA 0.656 5.182 4.527 -0.002 0.000 0.316 70 F C 0.083 175.953 175.800 0.117 0.000 1.155 70 F CA -1.097 57.002 58.000 0.166 0.000 0.937 70 F CB 1.037 40.144 39.000 0.179 0.000 1.361 70 F HN 0.223 nan 8.300 nan 0.000 0.472 71 S N -1.218 114.714 115.700 0.386 0.000 2.355 71 S HA 0.213 4.682 4.470 -0.001 0.000 0.216 71 S C -0.842 173.805 174.600 0.077 0.000 1.037 71 S CA 0.769 59.057 58.200 0.146 0.000 0.955 71 S CB -0.185 63.122 63.200 0.178 0.000 0.877 71 S HN 0.490 nan 8.310 nan 0.000 0.488 72 Y N -0.500 119.978 120.300 0.297 0.000 2.462 72 Y HA 0.610 5.159 4.550 -0.002 0.000 0.346 72 Y C 1.085 177.078 175.900 0.154 0.000 0.976 72 Y CA -1.031 57.200 58.100 0.218 0.000 1.044 72 Y CB 1.137 39.660 38.460 0.105 0.000 1.230 72 Y HN 0.115 nan 8.280 nan 0.000 0.455 73 G N -0.184 108.706 108.800 0.150 0.000 2.603 73 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.214 73 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.214 73 G C 1.100 175.891 174.900 -0.183 0.000 1.140 73 G CA 0.572 45.422 45.100 -0.417 0.000 0.800 73 G HN 0.606 nan 8.290 nan 0.000 0.533 74 S N 0.757 116.422 115.700 -0.059 0.000 2.653 74 S HA 0.016 4.486 4.470 -0.001 0.000 0.233 74 S C 1.361 175.857 174.600 -0.174 0.000 0.970 74 S CA 0.372 58.511 58.200 -0.100 0.000 0.947 74 S CB -0.085 63.098 63.200 -0.029 0.000 0.771 74 S HN 0.254 nan 8.310 nan 0.000 0.538 75 N N 0.690 119.286 118.700 -0.174 0.000 2.187 75 N HA 0.366 5.105 4.740 -0.001 0.000 0.212 75 N C -0.594 174.735 175.510 -0.302 0.000 1.152 75 N CA 0.018 52.953 53.050 -0.191 0.000 0.872 75 N CB 0.510 38.937 38.487 -0.100 0.000 1.025 75 N HN 0.462 nan 8.380 nan 0.000 0.514 76 I N 1.149 121.457 120.570 -0.437 0.000 2.312 76 I HA 0.174 4.343 4.170 -0.001 0.000 0.290 76 I C -0.642 175.067 176.117 -0.680 0.000 1.008 76 I CA -0.537 60.459 61.300 -0.507 0.000 1.226 76 I CB 0.643 38.273 38.000 -0.616 0.000 1.371 76 I HN -0.078 nan 8.210 nan 0.000 0.468 77 H N 6.525 125.417 119.070 -0.298 0.000 2.685 77 H HA 0.567 5.122 4.556 -0.002 0.000 0.307 77 H C -0.623 174.523 175.328 -0.304 0.000 1.017 77 H CA -0.421 55.477 56.048 -0.249 0.000 1.237 77 H CB 0.941 30.598 29.762 -0.175 0.000 1.409 77 H HN 0.407 nan 8.280 nan 0.000 0.488 78 I N 1.595 122.000 120.570 -0.274 0.000 2.525 78 I HA 0.460 4.629 4.170 -0.001 0.000 0.301 78 I C 1.207 177.230 176.117 -0.156 0.000 0.992 78 I CA -0.764 60.324 61.300 -0.352 0.000 1.162 78 I CB 1.914 39.489 38.000 -0.709 0.000 1.332 78 I HN 0.656 nan 8.210 nan 0.000 0.458 79 G N 4.203 112.947 108.800 -0.094 0.000 2.783 79 G HA2 0.410 4.369 3.960 -0.001 0.000 0.182 79 G HA3 0.410 4.369 3.960 -0.001 0.000 0.182 79 G C -0.007 174.922 174.900 0.048 0.000 1.516 79 G CA -0.647 44.449 45.100 -0.007 0.000 1.079 79 G HN 0.527 nan 8.290 nan 0.000 0.573 80 R N -0.500 120.044 120.500 0.073 0.000 2.528 80 R HA 0.257 4.596 4.340 -0.001 0.000 0.271 80 R C -0.056 176.331 176.300 0.145 0.000 1.056 80 R CA -0.054 56.104 56.100 0.097 0.000 1.117 80 R CB 0.321 30.661 30.300 0.067 0.000 1.085 80 R HN 0.671 nan 8.270 nan 0.000 0.530 81 N N 0.174 118.964 118.700 0.150 0.000 2.716 81 N HA -0.265 4.474 4.740 -0.001 0.000 0.250 81 N C -0.973 174.673 175.510 0.227 0.000 1.033 81 N CA 0.226 53.371 53.050 0.158 0.000 0.727 81 N CB -1.054 37.490 38.487 0.094 0.000 0.950 81 N HN 0.354 nan 8.380 nan 0.000 0.541 82 F N 1.482 121.503 119.950 0.118 0.000 2.456 82 F HA 0.424 4.950 4.527 -0.002 0.000 0.358 82 F C -0.024 175.908 175.800 0.220 0.000 1.095 82 F CA -0.568 57.508 58.000 0.126 0.000 1.216 82 F CB 0.426 39.462 39.000 0.059 0.000 1.125 82 F HN 0.132 nan 8.300 nan 0.000 0.549 83 Y N 5.465 125.314 120.300 -0.752 0.000 2.331 83 Y HA 0.667 5.216 4.550 -0.001 0.000 0.326 83 Y C -1.410 174.049 175.900 -0.735 0.000 1.020 83 Y CA -0.882 56.890 58.100 -0.547 0.000 1.136 83 Y CB 0.990 39.340 38.460 -0.182 0.000 1.157 83 Y HN 0.841 nan 8.280 nan 0.000 0.444 84 A N 5.789 127.837 122.820 -1.285 0.000 2.355 84 A HA 0.555 4.874 4.320 -0.001 0.000 0.317 84 A C -0.926 176.191 177.584 -0.778 0.000 1.094 84 A CA -0.856 50.707 52.037 -0.790 0.000 0.764 84 A CB 0.996 19.766 19.000 -0.383 0.000 1.230 84 A HN 0.786 nan 8.150 nan 0.000 0.448 85 N N 0.276 118.743 118.700 -0.389 0.000 2.476 85 N HA 0.508 5.247 4.740 -0.001 0.000 0.287 85 N C -0.291 175.125 175.510 -0.157 0.000 1.262 85 N CA -0.464 52.422 53.050 -0.273 0.000 0.980 85 N CB 0.079 38.590 38.487 0.042 0.000 1.163 85 N HN 0.497 nan 8.380 nan 0.000 0.592 86 F N 1.257 121.221 119.950 0.022 0.000 2.646 86 F HA -0.096 4.430 4.527 -0.002 0.000 0.363 86 F C 1.499 177.327 175.800 0.046 0.000 1.143 86 F CA 0.281 58.295 58.000 0.024 0.000 1.356 86 F CB -0.124 38.903 39.000 0.044 0.000 1.055 86 F HN 0.415 nan 8.300 nan 0.000 0.606 87 N N 1.066 119.922 118.700 0.260 0.000 2.714 87 N HA -0.242 4.498 4.740 -0.001 0.000 0.252 87 N C -0.788 174.846 175.510 0.206 0.000 1.014 87 N CA 0.197 53.386 53.050 0.232 0.000 0.735 87 N CB -1.049 37.580 38.487 0.237 0.000 0.924 87 N HN 0.434 nan 8.380 nan 0.000 0.540 88 L N 0.505 121.823 121.223 0.158 0.000 2.380 88 L HA 0.304 4.644 4.340 -0.001 0.000 0.273 88 L C 0.169 177.173 176.870 0.224 0.000 1.138 88 L CA 0.508 55.447 54.840 0.165 0.000 0.832 88 L CB 1.105 43.252 42.059 0.147 0.000 1.124 88 L HN 0.137 nan 8.230 nan 0.000 0.454 89 T N 6.712 121.391 114.554 0.209 0.000 2.847 89 T HA 0.579 4.928 4.350 -0.001 0.000 0.291 89 T C -0.500 174.313 174.700 0.189 0.000 0.998 89 T CA 0.003 62.244 62.100 0.234 0.000 0.967 89 T CB 0.557 69.532 68.868 0.179 0.000 0.954 89 T HN 0.386 nan 8.240 nan 0.000 0.441 90 I N 3.241 123.952 120.570 0.235 0.000 2.405 90 I HA 0.281 4.450 4.170 -0.001 0.000 0.280 90 I C -0.072 176.172 176.117 0.213 0.000 1.027 90 I CA -0.709 60.700 61.300 0.182 0.000 1.161 90 I CB 1.549 39.626 38.000 0.129 0.000 1.300 90 I HN 0.327 nan 8.210 nan 0.000 0.463 91 V N 5.755 125.763 119.914 0.157 0.000 2.326 91 V HA 0.116 4.235 4.120 -0.001 0.000 0.249 91 V C 0.105 176.297 176.094 0.164 0.000 1.114 91 V CA -0.348 62.047 62.300 0.158 0.000 1.028 91 V CB -0.097 31.785 31.823 0.099 0.000 1.170 91 V HN 0.748 nan 8.190 nan 0.000 0.494 92 D N 2.543 123.073 120.400 0.217 0.000 2.772 92 D HA 0.087 4.726 4.640 -0.001 0.000 0.273 92 D C 0.336 176.783 176.300 0.245 0.000 1.233 92 D CA -0.529 53.582 54.000 0.185 0.000 0.984 92 D CB 0.598 41.465 40.800 0.112 0.000 1.000 92 D HN 0.423 nan 8.370 nan 0.000 0.514 93 D N 0.140 120.697 120.400 0.262 0.000 2.378 93 D HA -0.066 4.573 4.640 -0.001 0.000 0.227 93 D C -0.327 176.039 176.300 0.111 0.000 1.012 93 D CA 0.684 54.837 54.000 0.255 0.000 0.905 93 D CB 0.271 41.279 40.800 0.347 0.000 0.895 93 D HN 0.364 nan 8.370 nan 0.000 0.532 94 Y N -0.522 119.744 120.300 -0.056 0.000 2.750 94 Y HA 0.045 4.594 4.550 -0.001 0.000 0.335 94 Y C -0.661 175.217 175.900 -0.036 0.000 1.252 94 Y CA -1.323 56.721 58.100 -0.093 0.000 1.064 94 Y CB 0.582 38.990 38.460 -0.088 0.000 1.321 94 Y HN -0.365 nan 8.280 nan 0.000 0.451 95 T N 2.681 116.878 114.554 -0.595 0.000 2.777 95 T HA 0.306 4.655 4.350 -0.001 0.000 0.273 95 T C -0.547 174.061 174.700 -0.153 0.000 1.016 95 T CA 0.555 62.420 62.100 -0.392 0.000 1.156 95 T CB -0.601 67.917 68.868 -0.584 0.000 1.019 95 T HN 0.391 nan 8.240 nan 0.000 0.503 96 V N 4.705 124.573 119.914 -0.077 0.000 2.447 96 V HA 0.366 4.485 4.120 -0.001 0.000 0.292 96 V C 0.100 176.159 176.094 -0.059 0.000 1.021 96 V CA -0.802 61.461 62.300 -0.063 0.000 0.850 96 V CB 2.091 33.863 31.823 -0.085 0.000 1.005 96 V HN 1.013 nan 8.190 nan 0.000 0.426 97 T N 6.471 120.992 114.554 -0.056 0.000 2.786 97 T HA 0.678 5.027 4.350 -0.001 0.000 0.283 97 T C -0.326 174.331 174.700 -0.071 0.000 0.992 97 T CA -0.185 61.880 62.100 -0.059 0.000 0.954 97 T CB 1.158 69.984 68.868 -0.070 0.000 0.934 97 T HN 0.367 nan 8.240 nan 0.000 0.440 98 I N 2.587 123.090 120.570 -0.111 0.000 2.362 98 I HA 0.490 4.659 4.170 -0.001 0.000 0.289 98 I C 1.180 177.263 176.117 -0.057 0.000 0.994 98 I CA -0.773 60.471 61.300 -0.093 0.000 1.158 98 I CB 1.608 39.489 38.000 -0.199 0.000 1.315 98 I HN 0.731 nan 8.210 nan 0.000 0.451 99 G N 4.449 113.250 108.800 0.002 0.000 2.525 99 G HA2 0.106 4.065 3.960 -0.001 0.000 0.276 99 G HA3 0.106 4.065 3.960 -0.001 0.000 0.276 99 G C -0.285 174.647 174.900 0.054 0.000 1.388 99 G CA -0.408 44.705 45.100 0.020 0.000 1.050 99 G HN 0.513 nan 8.290 nan 0.000 0.520 100 D N -0.399 120.034 120.400 0.056 0.000 2.362 100 D HA 0.093 4.732 4.640 -0.001 0.000 0.242 100 D C 0.481 176.841 176.300 0.100 0.000 1.132 100 D CA 0.303 54.348 54.000 0.075 0.000 0.907 100 D CB 0.315 41.146 40.800 0.052 0.000 1.195 100 D HN 0.464 nan 8.370 nan 0.000 0.429 101 N N -0.761 118.009 118.700 0.116 0.000 2.714 101 N HA -0.173 4.566 4.740 -0.001 0.000 0.252 101 N C -0.846 174.743 175.510 0.133 0.000 1.014 101 N CA -0.080 53.035 53.050 0.109 0.000 0.735 101 N CB -0.674 37.851 38.487 0.064 0.000 0.924 101 N HN 0.074 nan 8.380 nan 0.000 0.540 102 V N 0.821 120.858 119.914 0.205 0.000 2.539 102 V HA 0.467 4.586 4.120 -0.001 0.000 0.292 102 V C 0.454 176.657 176.094 0.181 0.000 1.045 102 V CA -0.510 61.926 62.300 0.227 0.000 0.945 102 V CB 1.800 33.804 31.823 0.302 0.000 0.993 102 V HN 0.216 nan 8.190 nan 0.000 0.464 103 L N 5.420 126.761 121.223 0.196 0.000 2.356 103 L HA 0.605 4.944 4.340 -0.001 0.000 0.277 103 L C -0.832 176.212 176.870 0.291 0.000 0.996 103 L CA -0.158 54.803 54.840 0.201 0.000 0.822 103 L CB 1.476 43.624 42.059 0.149 0.000 1.256 103 L HN 0.507 nan 8.230 nan 0.000 0.413 104 I N 3.971 124.645 120.570 0.174 0.000 2.389 104 I HA 0.475 4.644 4.170 -0.001 0.000 0.288 104 I C 0.429 176.664 176.117 0.197 0.000 0.999 104 I CA -0.495 60.907 61.300 0.170 0.000 1.129 104 I CB 1.894 39.945 38.000 0.084 0.000 1.288 104 I HN 0.646 nan 8.210 nan 0.000 0.444 105 A N 8.488 131.455 122.820 0.245 0.000 2.310 105 A HA 0.588 4.907 4.320 -0.001 0.000 0.260 105 A C -2.458 175.247 177.584 0.202 0.000 1.112 105 A CA -1.117 51.074 52.037 0.256 0.000 0.804 105 A CB -0.405 18.743 19.000 0.247 0.000 1.081 105 A HN 0.420 nan 8.150 nan 0.000 0.499 106 P HA 0.113 nan 4.420 nan 0.000 0.272 106 P C -0.593 176.849 177.300 0.236 0.000 1.223 106 P CA -0.072 63.183 63.100 0.258 0.000 0.784 106 P CB 0.180 32.079 31.700 0.332 0.000 0.923 107 N N -1.376 117.436 118.700 0.186 0.000 2.714 107 N HA -0.124 4.615 4.740 -0.001 0.000 0.253 107 N C -0.942 174.611 175.510 0.070 0.000 1.024 107 N CA 0.500 53.600 53.050 0.084 0.000 0.726 107 N CB -1.478 36.967 38.487 -0.071 0.000 0.908 107 N HN 0.143 nan 8.380 nan 0.000 0.542 108 V N 0.765 120.742 119.914 0.104 0.000 2.472 108 V HA 0.413 4.532 4.120 -0.001 0.000 0.290 108 V C 0.723 176.870 176.094 0.088 0.000 1.037 108 V CA -0.159 62.197 62.300 0.094 0.000 0.908 108 V CB 2.191 34.077 31.823 0.105 0.000 0.985 108 V HN 0.200 nan 8.190 nan 0.000 0.454 109 T N 6.085 120.681 114.554 0.070 0.000 2.786 109 T HA 0.654 5.003 4.350 -0.001 0.000 0.283 109 T C -0.780 173.962 174.700 0.070 0.000 0.992 109 T CA -0.291 61.851 62.100 0.071 0.000 0.954 109 T CB 1.044 69.939 68.868 0.046 0.000 0.934 109 T HN 0.238 nan 8.240 nan 0.000 0.440 110 L N 2.785 124.056 121.223 0.080 0.000 2.333 110 L HA 0.711 5.050 4.340 -0.001 0.000 0.280 110 L C 0.051 176.967 176.870 0.076 0.000 1.004 110 L CA -0.189 54.694 54.840 0.072 0.000 0.820 110 L CB 2.034 44.133 42.059 0.065 0.000 1.247 110 L HN 0.606 nan 8.230 nan 0.000 0.416 111 S N 1.384 117.126 115.700 0.070 0.000 2.677 111 S HA 0.451 4.920 4.470 -0.001 0.000 0.283 111 S C 0.514 175.164 174.600 0.084 0.000 1.159 111 S CA -0.555 57.686 58.200 0.068 0.000 1.001 111 S CB 1.403 64.627 63.200 0.040 0.000 1.032 111 S HN 0.425 nan 8.310 nan 0.000 0.487 112 V N 2.162 122.136 119.914 0.101 0.000 3.506 112 V HA 0.341 4.460 4.120 -0.001 0.000 0.263 112 V C 0.658 176.823 176.094 0.117 0.000 1.203 112 V CA 0.426 62.815 62.300 0.149 0.000 1.133 112 V CB -0.505 31.425 31.823 0.177 0.000 0.802 112 V HN 0.715 nan 8.190 nan 0.000 0.459 113 T N 1.717 116.276 114.554 0.008 0.000 2.795 113 T HA 0.732 5.081 4.350 -0.001 0.000 0.282 113 T C 0.203 174.670 174.700 -0.387 0.000 0.980 113 T CA 0.326 62.317 62.100 -0.182 0.000 1.012 113 T CB 1.347 70.114 68.868 -0.168 0.000 0.936 113 T HN 0.671 nan 8.240 nan 0.000 0.457 114 G N 1.461 109.745 108.800 -0.860 0.000 2.619 114 G HA2 0.613 4.572 3.960 -0.001 0.000 0.296 114 G HA3 0.613 4.572 3.960 -0.001 0.000 0.296 114 G C -1.475 172.646 174.900 -1.299 0.000 1.334 114 G CA -0.613 43.922 45.100 -0.941 0.000 0.934 114 G HN 0.646 nan 8.290 nan 0.000 0.476 115 H N -0.060 118.785 119.070 -0.375 0.000 2.616 115 H HA 0.454 5.010 4.556 -0.001 0.000 0.353 115 H C -2.115 173.318 175.328 0.175 0.000 1.170 115 H CA -1.518 54.445 56.048 -0.141 0.000 1.212 115 H CB 1.968 31.685 29.762 -0.074 0.000 1.653 115 H HN 0.206 nan 8.280 nan 0.000 0.537 116 P HA -0.022 nan 4.420 nan 0.000 0.271 116 P C 1.125 178.561 177.300 0.227 0.000 1.216 116 P CA -0.067 63.217 63.100 0.308 0.000 0.771 116 P CB 1.033 32.861 31.700 0.213 0.000 0.864 117 V N 1.973 122.008 119.914 0.202 0.000 2.287 117 V HA -0.198 3.922 4.120 -0.001 0.000 0.248 117 V C 1.400 177.574 176.094 0.134 0.000 1.053 117 V CA 1.569 63.959 62.300 0.149 0.000 1.027 117 V CB -1.141 30.756 31.823 0.123 0.000 0.646 117 V HN 0.663 nan 8.190 nan 0.000 0.447 118 H N 0.575 119.690 119.070 0.074 0.000 2.975 118 H HA -0.012 4.543 4.556 -0.001 0.000 0.303 118 H C 1.625 176.967 175.328 0.023 0.000 1.023 118 H CA 0.532 56.609 56.048 0.048 0.000 1.473 118 H CB 0.550 30.307 29.762 -0.009 0.000 1.498 118 H HN 0.703 nan 8.280 nan 0.000 0.549 119 H N 1.979 121.034 119.070 -0.025 0.000 2.518 119 H HA -0.111 4.444 4.556 -0.002 0.000 0.292 119 H C 1.599 176.995 175.328 0.113 0.000 1.068 119 H CA 1.611 57.672 56.048 0.023 0.000 1.275 119 H CB 0.223 29.959 29.762 -0.044 0.000 1.375 119 H HN 0.621 nan 8.280 nan 0.000 0.563 120 E N -0.055 119.985 120.200 -0.267 0.000 2.216 120 E HA -0.003 4.347 4.350 -0.001 0.000 0.192 120 E C 1.011 177.570 176.600 -0.067 0.000 0.988 120 E CA 0.256 56.525 56.400 -0.218 0.000 0.834 120 E CB 0.175 29.752 29.700 -0.205 0.000 0.772 120 E HN 0.375 nan 8.360 nan 0.000 0.479 121 L N 0.490 121.714 121.223 0.001 0.000 2.599 121 L HA 0.056 4.396 4.340 -0.001 0.000 0.230 121 L C 0.737 177.622 176.870 0.025 0.000 1.141 121 L CA 0.938 55.785 54.840 0.011 0.000 0.877 121 L CB 0.033 42.118 42.059 0.043 0.000 1.009 121 L HN 0.064 nan 8.230 nan 0.000 0.447 122 R N -2.752 117.758 120.500 0.018 0.000 2.668 122 R HA 0.239 4.578 4.340 -0.001 0.000 0.435 122 R C 1.115 177.398 176.300 -0.028 0.000 1.059 122 R CA -0.272 55.824 56.100 -0.008 0.000 1.073 122 R CB -0.211 30.078 30.300 -0.019 0.000 1.401 122 R HN -0.079 nan 8.270 nan 0.000 0.590 123 K N 1.278 121.671 120.400 -0.012 0.000 2.103 123 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 123 K C 0.068 176.655 176.600 -0.022 0.000 1.048 123 K CA 1.756 58.040 56.287 -0.005 0.000 0.930 123 K CB -0.048 32.452 32.500 0.001 0.000 0.716 123 K HN 0.437 nan 8.250 nan 0.000 0.444 124 N N -0.437 118.246 118.700 -0.029 0.000 2.458 124 N HA 0.160 4.899 4.740 -0.001 0.000 0.274 124 N C -0.052 175.428 175.510 -0.051 0.000 1.242 124 N CA 0.190 53.221 53.050 -0.032 0.000 0.904 124 N CB 1.364 39.840 38.487 -0.018 0.000 1.206 124 N HN 0.164 nan 8.380 nan 0.000 0.510 125 G N 0.541 109.291 108.800 -0.083 0.000 2.273 125 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.280 125 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.280 125 G C -0.256 174.597 174.900 -0.079 0.000 1.047 125 G CA -0.143 44.887 45.100 -0.117 0.000 0.869 125 G HN 0.386 nan 8.290 nan 0.000 0.502 126 E N -0.321 119.842 120.200 -0.063 0.000 2.415 126 E HA 0.573 4.922 4.350 -0.001 0.000 0.262 126 E C 1.116 177.681 176.600 -0.059 0.000 1.038 126 E CA 0.877 57.226 56.400 -0.086 0.000 0.921 126 E CB 0.380 30.067 29.700 -0.023 0.000 0.950 126 E HN 0.739 nan 8.360 nan 0.000 0.438 127 M N 0.885 120.278 119.600 -0.345 0.000 2.644 127 M HA 0.582 5.062 4.480 -0.001 0.000 0.273 127 M C -1.638 174.411 176.300 -0.420 0.000 1.253 127 M CA -1.143 53.894 55.300 -0.439 0.000 0.852 127 M CB 1.837 34.084 32.600 -0.589 0.000 1.708 127 M HN 0.447 nan 8.290 nan 0.000 0.471 128 Y N -1.525 118.674 120.300 -0.169 0.000 2.545 128 Y HA 0.909 5.458 4.550 -0.002 0.000 0.348 128 Y C -1.345 174.547 175.900 -0.013 0.000 1.002 128 Y CA -1.053 57.033 58.100 -0.023 0.000 1.039 128 Y CB 1.793 40.261 38.460 0.012 0.000 1.271 128 Y HN 0.749 nan 8.280 nan 0.000 0.467 129 S N 2.463 118.175 115.700 0.019 0.000 2.538 129 S HA 0.744 5.213 4.470 -0.001 0.000 0.288 129 S C -1.694 172.724 174.600 -0.304 0.000 1.108 129 S CA -0.680 57.503 58.200 -0.029 0.000 0.971 129 S CB 0.710 63.932 63.200 0.038 0.000 1.041 129 S HN 0.563 nan 8.310 nan 0.000 0.483 130 F N 2.389 122.512 119.950 0.287 0.000 2.557 130 F HA 0.404 4.931 4.527 -0.001 0.000 0.316 130 F C -2.524 173.405 175.800 0.215 0.000 1.141 130 F CA -2.061 56.096 58.000 0.262 0.000 0.922 130 F CB 1.983 41.102 39.000 0.200 0.000 1.194 130 F HN 0.309 nan 8.300 nan 0.000 0.443 131 P HA 0.040 nan 4.420 nan 0.000 0.263 131 P C -0.583 176.789 177.300 0.120 0.000 1.175 131 P CA 0.567 63.749 63.100 0.137 0.000 0.761 131 P CB 0.596 32.310 31.700 0.024 0.000 0.794 132 I N 2.538 123.146 120.570 0.063 0.000 2.404 132 I HA 0.262 4.431 4.170 -0.001 0.000 0.293 132 I C 0.044 176.170 176.117 0.014 0.000 0.992 132 I CA -0.120 61.211 61.300 0.051 0.000 1.149 132 I CB 1.656 39.688 38.000 0.053 0.000 1.315 132 I HN 0.168 nan 8.210 nan 0.000 0.446 133 T N 7.110 121.673 114.554 0.016 0.000 2.809 133 T HA 0.564 4.913 4.350 -0.001 0.000 0.284 133 T C -0.243 174.464 174.700 0.012 0.000 0.992 133 T CA -0.323 61.778 62.100 0.001 0.000 0.957 133 T CB 0.995 69.862 68.868 -0.003 0.000 0.942 133 T HN 0.251 nan 8.240 nan 0.000 0.439 134 I N 3.005 123.580 120.570 0.009 0.000 2.355 134 I HA 0.420 4.589 4.170 -0.001 0.000 0.288 134 I C 1.284 177.420 176.117 0.031 0.000 0.999 134 I CA -0.730 60.587 61.300 0.029 0.000 1.163 134 I CB 1.322 39.347 38.000 0.042 0.000 1.316 134 I HN 0.724 nan 8.210 nan 0.000 0.454 135 G N 5.584 114.406 108.800 0.037 0.000 2.590 135 G HA2 0.039 3.998 3.960 -0.001 0.000 0.276 135 G HA3 0.039 3.998 3.960 -0.001 0.000 0.276 135 G C 0.102 175.034 174.900 0.052 0.000 1.337 135 G CA -0.447 44.675 45.100 0.037 0.000 1.030 135 G HN 0.584 nan 8.290 nan 0.000 0.534 136 N N 0.107 118.836 118.700 0.049 0.000 2.530 136 N HA 0.086 4.826 4.740 -0.001 0.000 0.277 136 N C 0.220 175.773 175.510 0.072 0.000 1.168 136 N CA 0.060 53.145 53.050 0.058 0.000 0.979 136 N CB 0.436 38.948 38.487 0.043 0.000 1.141 136 N HN 0.584 nan 8.380 nan 0.000 0.459 137 N N -1.802 116.948 118.700 0.083 0.000 2.727 137 N HA -0.179 4.560 4.740 -0.001 0.000 0.249 137 N C -1.008 174.573 175.510 0.118 0.000 1.048 137 N CA 0.040 53.142 53.050 0.087 0.000 0.714 137 N CB -1.164 37.360 38.487 0.063 0.000 0.959 137 N HN 0.151 nan 8.380 nan 0.000 0.544 138 V N 0.064 120.064 119.914 0.143 0.000 2.617 138 V HA 0.526 4.646 4.120 -0.001 0.000 0.298 138 V C -0.007 176.249 176.094 0.270 0.000 1.048 138 V CA -0.440 61.965 62.300 0.174 0.000 0.964 138 V CB 1.255 33.160 31.823 0.136 0.000 1.004 138 V HN 0.401 nan 8.190 nan 0.000 0.466 139 W N 5.993 127.330 121.300 0.061 0.000 2.554 139 W HA 0.679 5.335 4.660 -0.007 0.000 0.324 139 W C -1.219 175.340 176.519 0.068 0.000 1.018 139 W CA -1.531 55.852 57.345 0.063 0.000 1.243 139 W CB 0.959 30.451 29.460 0.053 0.000 1.345 139 W HN 0.373 nan 8.180 nan 0.000 0.441 140 I N 6.741 127.332 120.570 0.035 0.000 2.339 140 I HA 0.445 4.614 4.170 -0.001 0.000 0.290 140 I C 1.234 177.190 176.117 -0.269 0.000 0.994 140 I CA -0.682 60.537 61.300 -0.136 0.000 1.191 140 I CB 0.970 38.985 38.000 0.026 0.000 1.343 140 I HN 0.582 nan 8.210 nan 0.000 0.458 141 G N 3.850 112.389 108.800 -0.435 0.000 2.651 141 G HA2 0.188 4.148 3.960 -0.001 0.000 0.260 141 G HA3 0.188 4.148 3.960 -0.001 0.000 0.260 141 G C -0.075 174.794 174.900 -0.051 0.000 1.216 141 G CA -0.388 44.516 45.100 -0.326 0.000 0.913 141 G HN 0.557 nan 8.290 nan 0.000 0.535 142 S N -0.401 115.315 115.700 0.026 0.000 2.560 142 S HA 0.133 4.602 4.470 -0.001 0.000 0.284 142 S C 0.553 175.270 174.600 0.196 0.000 1.327 142 S CA 0.149 58.431 58.200 0.135 0.000 1.055 142 S CB -0.068 63.194 63.200 0.103 0.000 0.868 142 S HN 0.734 nan 8.310 nan 0.000 0.506 143 H N -1.791 117.304 119.070 0.042 0.000 2.820 143 H HA -0.144 4.411 4.556 -0.001 0.000 0.295 143 H C -0.270 175.071 175.328 0.022 0.000 1.187 143 H CA -0.048 56.022 56.048 0.035 0.000 1.144 143 H CB -1.893 27.886 29.762 0.029 0.000 1.354 143 H HN 0.209 nan 8.280 nan 0.000 0.395 144 V N 1.153 121.137 119.914 0.117 0.000 2.834 144 V HA 0.261 4.380 4.120 -0.001 0.000 0.301 144 V C 0.768 176.896 176.094 0.057 0.000 1.066 144 V CA -0.303 62.034 62.300 0.062 0.000 1.052 144 V CB 2.114 33.952 31.823 0.025 0.000 1.021 144 V HN 0.082 nan 8.190 nan 0.000 0.480 145 V N 5.466 125.407 119.914 0.046 0.000 2.443 145 V HA 0.464 4.583 4.120 -0.001 0.000 0.293 145 V C -0.441 175.679 176.094 0.043 0.000 1.021 145 V CA -0.333 61.994 62.300 0.044 0.000 0.848 145 V CB 1.557 33.404 31.823 0.040 0.000 0.998 145 V HN 0.647 nan 8.190 nan 0.000 0.424 146 I N 4.952 125.551 120.570 0.049 0.000 2.321 146 I HA 0.347 4.516 4.170 -0.001 0.000 0.291 146 I C 0.613 176.766 176.117 0.059 0.000 0.998 146 I CA 0.259 61.589 61.300 0.050 0.000 1.227 146 I CB 1.033 39.063 38.000 0.051 0.000 1.368 146 I HN 0.598 nan 8.210 nan 0.000 0.466 147 N N 6.800 125.537 118.700 0.062 0.000 2.379 147 N HA 0.321 5.060 4.740 -0.001 0.000 0.260 147 N C -2.440 173.135 175.510 0.107 0.000 1.254 147 N CA -1.335 51.762 53.050 0.080 0.000 0.958 147 N CB 0.548 39.082 38.487 0.079 0.000 1.208 147 N HN 0.240 nan 8.380 nan 0.000 0.532 148 P HA 0.027 nan 4.420 nan 0.000 0.267 148 P C 0.318 177.741 177.300 0.205 0.000 1.200 148 P CA 0.528 63.766 63.100 0.230 0.000 0.772 148 P CB 0.365 32.285 31.700 0.366 0.000 0.855 149 G N 0.548 109.495 108.800 0.245 0.000 2.180 149 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.263 149 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.263 149 G C 0.199 175.139 174.900 0.066 0.000 0.989 149 G CA 0.079 45.272 45.100 0.155 0.000 0.692 149 G HN 0.511 nan 8.290 nan 0.000 0.526 150 V N 0.288 120.244 119.914 0.071 0.000 2.732 150 V HA 0.625 4.744 4.120 -0.001 0.000 0.297 150 V C 0.697 176.814 176.094 0.038 0.000 1.060 150 V CA 0.433 62.759 62.300 0.043 0.000 1.038 150 V CB 1.770 33.620 31.823 0.046 0.000 1.003 150 V HN 0.264 nan 8.190 nan 0.000 0.481 151 T N 5.492 120.061 114.554 0.026 0.000 2.890 151 T HA 0.479 4.829 4.350 -0.001 0.000 0.295 151 T C -0.540 174.174 174.700 0.022 0.000 0.993 151 T CA -0.269 61.845 62.100 0.022 0.000 0.979 151 T CB 0.624 69.501 68.868 0.016 0.000 0.967 151 T HN 0.299 nan 8.240 nan 0.000 0.441 152 I N 3.427 124.014 120.570 0.027 0.000 2.301 152 I HA 0.328 4.497 4.170 -0.001 0.000 0.292 152 I C 1.348 177.485 176.117 0.032 0.000 1.046 152 I CA -0.539 60.779 61.300 0.031 0.000 1.282 152 I CB 0.221 38.244 38.000 0.039 0.000 1.409 152 I HN 0.664 nan 8.210 nan 0.000 0.484 153 G N 5.287 114.104 108.800 0.029 0.000 2.614 153 G HA2 0.059 4.018 3.960 -0.001 0.000 0.239 153 G HA3 0.059 4.018 3.960 -0.001 0.000 0.239 153 G C -0.004 174.919 174.900 0.038 0.000 1.240 153 G CA -0.382 44.736 45.100 0.029 0.000 0.842 153 G HN 0.567 nan 8.290 nan 0.000 0.584 154 D N -0.399 120.023 120.400 0.036 0.000 2.419 154 D HA -0.022 4.617 4.640 -0.001 0.000 0.236 154 D C 1.296 177.627 176.300 0.052 0.000 1.165 154 D CA 0.717 54.743 54.000 0.043 0.000 0.882 154 D CB 0.269 41.090 40.800 0.035 0.000 1.201 154 D HN 0.602 nan 8.370 nan 0.000 0.443 155 N N -1.154 117.584 118.700 0.064 0.000 2.809 155 N HA -0.218 4.521 4.740 -0.001 0.000 0.244 155 N C -0.337 175.229 175.510 0.093 0.000 1.018 155 N CA 0.992 54.087 53.050 0.076 0.000 0.917 155 N CB -0.671 37.852 38.487 0.059 0.000 1.130 155 N HN 0.208 nan 8.380 nan 0.000 0.591 156 S N -0.018 115.733 115.700 0.085 0.000 2.596 156 S HA 0.453 4.922 4.470 -0.001 0.000 0.260 156 S C 0.381 175.051 174.600 0.115 0.000 1.336 156 S CA -0.443 57.808 58.200 0.085 0.000 0.993 156 S CB 1.908 65.142 63.200 0.058 0.000 0.923 156 S HN 0.126 nan 8.310 nan 0.000 0.567 157 V N 2.095 122.065 119.914 0.094 0.000 2.735 157 V HA 0.448 4.567 4.120 -0.001 0.000 0.310 157 V C -0.855 175.212 176.094 -0.045 0.000 1.061 157 V CA -0.719 61.625 62.300 0.072 0.000 0.913 157 V CB 1.804 33.716 31.823 0.148 0.000 1.005 157 V HN 0.646 nan 8.190 nan 0.000 0.428 158 I N 3.496 123.972 120.570 -0.157 0.000 2.382 158 I HA 0.403 4.572 4.170 -0.001 0.000 0.286 158 I C 0.951 176.916 176.117 -0.254 0.000 1.002 158 I CA -0.178 61.032 61.300 -0.151 0.000 1.135 158 I CB 1.060 39.000 38.000 -0.100 0.000 1.288 158 I HN 0.736 nan 8.210 nan 0.000 0.448 159 G N 4.598 113.294 108.800 -0.175 0.000 2.474 159 G HA2 0.291 4.251 3.960 -0.001 0.000 0.233 159 G HA3 0.291 4.251 3.960 -0.001 0.000 0.233 159 G C 0.425 175.230 174.900 -0.158 0.000 1.278 159 G CA -0.205 44.790 45.100 -0.175 0.000 0.861 159 G HN 0.846 nan 8.290 nan 0.000 0.567 160 A N 0.596 123.323 122.820 -0.155 0.000 2.483 160 A HA 0.536 4.855 4.320 -0.001 0.000 0.238 160 A C 1.774 179.332 177.584 -0.043 0.000 1.070 160 A CA 1.178 53.157 52.037 -0.096 0.000 0.770 160 A CB -0.206 18.747 19.000 -0.079 0.000 1.008 160 A HN 2.647 nan 8.150 nan 0.000 0.497 161 G N 1.089 109.892 108.800 0.005 0.000 2.184 161 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.264 161 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.264 161 G C 0.562 175.480 174.900 0.030 0.000 0.975 161 G CA 0.827 45.950 45.100 0.038 0.000 0.642 161 G HN 1.937 nan 8.290 nan 0.000 0.536 162 S N 0.472 116.176 115.700 0.006 0.000 2.592 162 S HA 0.693 5.162 4.470 -0.001 0.000 0.271 162 S C 0.171 174.782 174.600 0.019 0.000 1.326 162 S CA -0.612 57.592 58.200 0.007 0.000 1.024 162 S CB 1.926 65.119 63.200 -0.011 0.000 0.921 162 S HN 0.339 nan 8.310 nan 0.000 0.527 163 I N 2.689 123.271 120.570 0.021 0.000 2.337 163 I HA 0.237 4.406 4.170 -0.001 0.000 0.285 163 I C -0.477 175.655 176.117 0.024 0.000 1.041 163 I CA -0.912 60.404 61.300 0.027 0.000 1.199 163 I CB 0.695 38.713 38.000 0.030 0.000 1.370 163 I HN 0.436 nan 8.210 nan 0.000 0.470 164 V N 6.839 126.768 119.914 0.026 0.000 2.389 164 V HA 0.187 4.307 4.120 -0.001 0.000 0.264 164 V C 1.334 177.447 176.094 0.032 0.000 1.049 164 V CA -0.007 62.308 62.300 0.025 0.000 0.932 164 V CB 0.635 32.472 31.823 0.024 0.000 1.011 164 V HN 0.870 nan 8.190 nan 0.000 0.475 165 T N 1.106 115.676 114.554 0.028 0.000 3.010 165 T HA 0.341 4.690 4.350 -0.001 0.000 0.257 165 T C 0.407 175.119 174.700 0.020 0.000 1.020 165 T CA -0.145 61.973 62.100 0.031 0.000 0.938 165 T CB 0.390 69.276 68.868 0.030 0.000 1.049 165 T HN 0.452 nan 8.240 nan 0.000 0.522 166 K N 0.924 121.333 120.400 0.014 0.000 2.395 166 K HA 0.489 4.809 4.320 -0.001 0.000 0.247 166 K C -1.375 175.230 176.600 0.008 0.000 0.973 166 K CA -0.901 55.390 56.287 0.006 0.000 0.828 166 K CB 1.569 34.071 32.500 0.002 0.000 1.272 166 K HN -0.060 nan 8.250 nan 0.000 0.439 167 D N 1.286 121.688 120.400 0.003 0.000 2.449 167 D HA 0.028 4.667 4.640 -0.001 0.000 0.236 167 D C -0.358 175.948 176.300 0.009 0.000 1.149 167 D CA 0.484 54.487 54.000 0.006 0.000 0.878 167 D CB 0.427 41.228 40.800 0.001 0.000 1.198 167 D HN 0.165 nan 8.370 nan 0.000 0.446 168 I N 3.940 124.518 120.570 0.013 0.000 2.406 168 I HA 0.242 4.411 4.170 -0.001 0.000 0.290 168 I C -2.056 174.071 176.117 0.017 0.000 0.999 168 I CA -2.563 58.746 61.300 0.015 0.000 1.124 168 I CB 1.439 39.449 38.000 0.017 0.000 1.289 168 I HN 0.104 nan 8.210 nan 0.000 0.441 169 P HA 0.277 nan 4.420 nan 0.000 0.273 169 P C -2.767 174.547 177.300 0.023 0.000 1.250 169 P CA -1.219 61.891 63.100 0.017 0.000 0.793 169 P CB -0.243 31.466 31.700 0.015 0.000 1.011 170 P HA 0.133 nan 4.420 nan 0.000 0.278 170 P C -0.472 176.848 177.300 0.033 0.000 1.258 170 P CA -0.245 62.873 63.100 0.030 0.000 0.811 170 P CB -0.097 31.619 31.700 0.027 0.000 1.063 171 N N -2.676 116.049 118.700 0.041 0.000 2.735 171 N HA -0.131 4.609 4.740 -0.001 0.000 0.248 171 N C 0.094 175.631 175.510 0.045 0.000 1.083 171 N CA 0.797 53.873 53.050 0.045 0.000 0.703 171 N CB -1.695 36.813 38.487 0.037 0.000 1.005 171 N HN 0.385 nan 8.380 nan 0.000 0.550 172 V N -5.048 114.894 119.914 0.046 0.000 3.155 172 V HA 0.854 4.974 4.120 -0.001 0.000 0.313 172 V C 0.154 176.277 176.094 0.047 0.000 1.162 172 V CA -0.954 61.370 62.300 0.042 0.000 1.048 172 V CB 2.411 34.252 31.823 0.029 0.000 1.092 172 V HN -0.205 nan 8.190 nan 0.000 0.447 173 V N 1.633 121.570 119.914 0.039 0.000 2.350 173 V HA 0.846 4.965 4.120 -0.001 0.000 0.285 173 V C 0.425 176.527 176.094 0.014 0.000 1.014 173 V CA 0.260 62.581 62.300 0.034 0.000 0.831 173 V CB 0.728 32.579 31.823 0.046 0.000 1.000 173 V HN 1.387 nan 8.190 nan 0.000 0.433 174 A N 4.200 127.020 122.820 -0.001 0.000 2.356 174 A HA 1.063 5.382 4.320 -0.001 0.000 0.323 174 A C -0.157 177.414 177.584 -0.023 0.000 1.119 174 A CA -0.009 52.024 52.037 -0.007 0.000 0.790 174 A CB 1.880 20.879 19.000 -0.002 0.000 1.273 174 A HN 1.586 nan 8.150 nan 0.000 0.452 175 A N -0.193 122.618 122.820 -0.016 0.000 2.566 175 A HA 0.965 5.284 4.320 -0.001 0.000 0.290 175 A C 0.045 177.623 177.584 -0.009 0.000 1.071 175 A CA 0.248 52.272 52.037 -0.021 0.000 0.658 175 A CB 0.389 19.374 19.000 -0.025 0.000 1.285 175 A HN 2.936 nan 8.150 nan 0.000 0.427 176 G N -2.020 106.776 108.800 -0.007 0.000 2.541 176 G HA2 0.453 4.413 3.960 -0.001 0.000 0.686 176 G HA3 0.453 4.413 3.960 -0.001 0.000 0.686 176 G C -1.060 173.843 174.900 0.006 0.000 1.286 176 G CA -0.212 44.888 45.100 0.000 0.000 0.894 176 G HN 1.884 nan 8.290 nan 0.000 0.575 177 V N 2.796 122.716 119.914 0.009 0.000 2.340 177 V HA 0.543 4.662 4.120 -0.001 0.000 0.277 177 V C -1.214 174.888 176.094 0.013 0.000 1.017 177 V CA -0.738 61.571 62.300 0.014 0.000 0.820 177 V CB 0.851 32.685 31.823 0.017 0.000 1.028 177 V HN 0.912 nan 8.190 nan 0.000 0.436 178 P HA 0.320 nan 4.420 nan 0.000 0.276 178 P C -0.191 177.115 177.300 0.010 0.000 1.261 178 P CA -0.522 62.587 63.100 0.014 0.000 0.800 178 P CB 0.736 32.445 31.700 0.015 0.000 1.066 179 C N 1.834 121.140 119.300 0.010 0.000 2.632 179 C HA 0.368 4.827 4.460 -0.001 0.000 0.415 179 C C 0.502 175.495 174.990 0.005 0.000 1.332 179 C CA -0.346 58.675 59.018 0.005 0.000 1.874 179 C CB -1.416 26.326 27.740 0.005 0.000 2.596 179 C HN 0.533 nan 8.230 nan 0.000 0.590 180 R N 4.717 125.218 120.500 0.003 0.000 2.795 180 R HA 0.633 4.972 4.340 -0.001 0.000 0.275 180 R C -1.428 174.874 176.300 0.003 0.000 0.981 180 R CA -0.874 55.228 56.100 0.003 0.000 0.917 180 R CB 0.803 31.105 30.300 0.003 0.000 1.202 180 R HN 0.430 nan 8.270 nan 0.000 0.469 181 V N 3.169 123.086 119.914 0.005 0.000 2.479 181 V HA 0.004 4.124 4.120 -0.001 0.000 0.281 181 V C 1.607 177.705 176.094 0.007 0.000 1.031 181 V CA 0.176 62.480 62.300 0.008 0.000 1.038 181 V CB 0.423 32.252 31.823 0.010 0.000 0.981 181 V HN 0.834 nan 8.190 nan 0.000 0.478 182 I N 2.997 123.572 120.570 0.007 0.000 3.265 182 I HA 0.375 4.544 4.170 -0.001 0.000 0.282 182 I C 0.829 176.951 176.117 0.009 0.000 1.207 182 I CA 0.358 61.662 61.300 0.006 0.000 1.449 182 I CB 0.081 38.084 38.000 0.005 0.000 1.121 182 I HN 0.741 nan 8.210 nan 0.000 0.442 183 R N 0.886 121.395 120.500 0.014 0.000 2.828 183 R HA 0.363 4.702 4.340 -0.001 0.000 0.280 183 R C -1.561 174.753 176.300 0.024 0.000 1.020 183 R CA -0.768 55.342 56.100 0.017 0.000 0.855 183 R CB 0.775 31.084 30.300 0.016 0.000 1.278 183 R HN 0.127 nan 8.270 nan 0.000 0.495 184 E N 1.611 121.826 120.200 0.024 0.000 2.231 184 E HA 0.368 4.717 4.350 -0.001 0.000 0.277 184 E C -0.666 175.957 176.600 0.038 0.000 0.999 184 E CA -0.763 55.655 56.400 0.030 0.000 0.827 184 E CB 1.175 30.890 29.700 0.025 0.000 1.101 184 E HN 0.454 nan 8.360 nan 0.000 0.393 185 I N 5.665 126.262 120.570 0.045 0.000 2.379 185 I HA 0.120 4.289 4.170 -0.001 0.000 0.290 185 I C 0.632 176.776 176.117 0.045 0.000 1.063 185 I CA -0.016 61.317 61.300 0.054 0.000 1.351 185 I CB -0.140 37.899 38.000 0.065 0.000 1.410 185 I HN 0.600 nan 8.210 nan 0.000 0.505 186 N N 4.523 123.250 118.700 0.045 0.000 3.124 186 N HA 0.276 5.015 4.740 -0.001 0.000 0.350 186 N C -0.097 175.435 175.510 0.038 0.000 1.411 186 N CA -0.845 52.229 53.050 0.041 0.000 0.729 186 N CB 0.830 39.343 38.487 0.042 0.000 1.379 186 N HN 0.360 nan 8.380 nan 0.000 0.599 187 D N -0.534 119.893 120.400 0.044 0.000 2.317 187 D HA -0.038 4.601 4.640 -0.001 0.000 0.211 187 D C 1.608 177.949 176.300 0.068 0.000 0.966 187 D CA 0.310 54.328 54.000 0.031 0.000 0.876 187 D CB 0.186 41.028 40.800 0.070 0.000 0.927 187 D HN 0.371 nan 8.370 nan 0.000 0.519 188 R N 1.286 121.863 120.500 0.128 0.000 2.148 188 R HA -0.098 4.242 4.340 -0.001 0.000 0.227 188 R C 0.812 177.234 176.300 0.204 0.000 1.103 188 R CA 0.849 57.078 56.100 0.215 0.000 0.983 188 R CB 0.034 30.414 30.300 0.132 0.000 0.874 188 R HN 0.162 nan 8.270 nan 0.000 0.451 189 D N -0.161 120.306 120.400 0.111 0.000 2.363 189 D HA -0.066 4.573 4.640 -0.001 0.000 0.220 189 D C 1.307 177.639 176.300 0.053 0.000 0.994 189 D CA 0.578 54.646 54.000 0.114 0.000 0.890 189 D CB 0.184 41.044 40.800 0.099 0.000 0.906 189 D HN 0.197 nan 8.370 nan 0.000 0.530 190 K N -0.462 119.883 120.400 -0.091 0.000 2.365 190 K HA -0.023 4.296 4.320 -0.001 0.000 0.197 190 K C 1.215 177.619 176.600 -0.327 0.000 1.042 190 K CA 0.618 56.758 56.287 -0.246 0.000 0.987 190 K CB 0.273 32.530 32.500 -0.405 0.000 0.779 190 K HN 0.265 nan 8.250 nan 0.000 0.484 191 H N -2.828 116.306 119.070 0.105 0.000 2.501 191 H HA 0.106 4.652 4.556 -0.016 0.000 0.281 191 H C -0.358 174.935 175.328 -0.058 0.000 0.988 191 H CA 0.001 56.066 56.048 0.028 0.000 1.232 191 H CB 0.439 30.199 29.762 -0.003 0.000 1.455 191 H HN -0.073 nan 8.280 nan 0.000 0.501 192 Y N 2.104 122.481 120.300 0.128 0.000 2.518 192 Y HA 0.040 4.597 4.550 0.012 0.000 0.344 192 Y C 0.036 175.966 175.900 0.050 0.000 0.982 192 Y CA -0.873 57.230 58.100 0.006 0.000 1.234 192 Y CB 0.268 38.729 38.460 0.002 0.000 1.114 192 Y HN 0.309 nan 8.280 nan 0.000 0.515 193 Y N 1.056 121.501 120.300 0.242 0.000 2.448 193 Y HA 0.284 4.837 4.550 0.005 0.000 0.289 193 Y C -0.389 175.711 175.900 0.333 0.000 1.114 193 Y CA -0.752 57.477 58.100 0.215 0.000 1.235 193 Y CB 0.275 38.809 38.460 0.123 0.000 1.045 193 Y HN 0.296 nan 8.280 nan 0.000 0.554 194 F N 1.581 121.559 119.950 0.046 0.000 2.630 194 F HA 0.446 4.975 4.527 0.004 0.000 0.325 194 F C 0.312 176.214 175.800 0.169 0.000 1.184 194 F CA -1.814 56.288 58.000 0.170 0.000 1.011 194 F CB 0.960 40.109 39.000 0.249 0.000 1.268 194 F HN 0.037 nan 8.300 nan 0.000 0.480 195 K N 2.138 122.258 120.400 -0.466 0.000 1.691 195 K HA -0.299 4.020 4.320 -0.001 0.000 0.123 195 K C 0.204 176.756 176.600 -0.080 0.000 1.045 195 K CA 2.422 58.470 56.287 -0.398 0.000 0.330 195 K CB -0.727 31.375 32.500 -0.664 0.000 0.652 195 K HN 0.870 nan 8.250 nan 0.000 0.869 196 D N 0.214 120.603 120.400 -0.017 0.000 2.587 196 D HA 0.068 4.707 4.640 -0.001 0.000 0.233 196 D C -0.597 175.693 176.300 -0.016 0.000 1.213 196 D CA 0.096 54.115 54.000 0.033 0.000 0.827 196 D CB -0.040 40.703 40.800 -0.096 0.000 1.006 196 D HN 0.213 nan 8.370 nan 0.000 0.490 197 Y N 1.102 121.375 120.300 -0.044 0.000 2.331 197 Y HA 0.436 4.984 4.550 -0.003 0.000 0.338 197 Y C 0.920 176.451 175.900 -0.615 0.000 0.992 197 Y CA -0.697 57.252 58.100 -0.252 0.000 1.121 197 Y CB 1.526 39.847 38.460 -0.233 0.000 1.184 197 Y HN -0.025 nan 8.280 nan 0.000 0.469 198 K N 1.754 121.900 120.400 -0.423 0.000 2.164 198 K HA 0.672 4.991 4.320 -0.001 0.000 0.258 198 K C -0.691 175.836 176.600 -0.122 0.000 0.951 198 K CA -0.855 55.093 56.287 -0.566 0.000 0.844 198 K CB 1.683 33.752 32.500 -0.718 0.000 1.099 198 K HN 0.622 nan 8.250 nan 0.000 0.435 199 V N 3.787 123.747 119.914 0.076 0.000 2.326 199 V HA 0.119 4.238 4.120 -0.001 0.000 0.249 199 V C 0.021 176.188 176.094 0.122 0.000 1.114 199 V CA -0.090 62.386 62.300 0.293 0.000 1.028 199 V CB -0.783 31.236 31.823 0.327 0.000 1.170 199 V HN 0.884 nan 8.190 nan 0.000 0.494 200 E N 4.996 125.248 120.200 0.088 0.000 2.950 200 E HA 0.030 4.380 4.350 -0.001 0.000 0.312 200 E C 0.926 177.553 176.600 0.045 0.000 1.258 200 E CA 0.236 56.660 56.400 0.039 0.000 1.363 200 E CB -0.343 29.375 29.700 0.030 0.000 1.109 200 E HN 0.931 nan 8.360 nan 0.000 0.484 201 S N 0.458 116.192 115.700 0.057 0.000 2.593 201 S HA -0.041 4.428 4.470 -0.001 0.000 0.303 201 S C 0.355 174.972 174.600 0.028 0.000 1.267 201 S CA -0.294 57.934 58.200 0.047 0.000 1.047 201 S CB 0.780 64.019 63.200 0.066 0.000 0.777 201 S HN 0.172 nan 8.310 nan 0.000 0.498 202 S N 0.000 115.711 115.700 0.018 0.000 2.498 202 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 202 S CA 0.000 58.206 58.200 0.010 0.000 1.107 202 S CB 0.000 63.203 63.200 0.004 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517